ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate

C23H26F3N3O5 — CID 26342803

IUPACethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C[C@@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)CC1
InChIInChI=1S/C23H26F3N3O5/c1-2-34-21(33)28-10-8-27(9-11-28)18(30)13-22(14-19(31)29(20(22)32)17-6-7-17)15-4-3-5-16(12-15)23(24,25)26/h3-5,12,17H,2,6-11,13-14H2,1H3/t22-/m0/s1
InChIKeyCXRMXUWPGOFFPD-QFIPXVFZSA-N
MW481.47 g/mol
LogP2.56
Rot. Bonds5

About ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate (PubChem CID 26342803) has the molecular formula C23H26F3N3O5 and a molecular weight of 481.47 g/mol. Its IUPAC name is ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
PubChem CID26342803
Molecular FormulaC23H26F3N3O5
Molecular Weight481.47 g/mol
Exact Mass481.18
IUPAC Nameethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C[C@@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)CC1
InChIInChI=1S/C23H26F3N3O5/c1-2-34-21(33)28-10-8-27(9-11-28)18(30)13-22(14-19(31)29(20(22)32)17-6-7-17)15-4-3-5-16(12-15)23(24,25)26/h3-5,12,17H,2,6-11,13-14H2,1H3/t22-/m0/s1
InChIKeyCXRMXUWPGOFFPD-QFIPXVFZSA-N
XLogP2.56
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 45209109
(3S)-1-cyclopropyl-3-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 42169373
1-cyclopropyl-3-[2-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 45183267
(3R)-1-cyclopropyl-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 26341961
2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(oxolan-3-yl)acetamide
CID 45197329
2-[(3R)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-[(3R)-oxolan-3-yl]acetamide
CID 42345731
1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 45172329
2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methylacetamide
CID 26404419
N,N-diethyl-1-[2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-4-carboxamide
CID 45184431
2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 45188587
N-(cyclobutylmethyl)-2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 45196249
(3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 42210715

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate (CID 26342803) is ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C[C@@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)CC1.
What is the InChIKey of ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is CXRMXUWPGOFFPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26F3N3O5/c1-2-34-21(33)28-10-8-27(9-11-28)18(30)13-22(14-19(31)29(20(22)32)17-6-7-17)15-4-3-5-16(12-15)23(24,25)26/h3-5,12,17H,2,6-11,13-14H2,1H3/t22-/m0/s1.
What are the key properties of ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 481.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 26342803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).